5-methyl-4-[(oxolan-3-yl)amino]-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 787597
• 分子式: C24H35N5O2S
• 平均质量: 457.632
• 单一同位素质量: 457.25114639
• SMILES: c12c(c(sc1ncnc2NC1CCOC1)C(=O)NCC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1COCC1)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C24H35N5O2S/c1-17-19-21(28-18-8-13-31-14-18)26-16-27-23(19)32-20(17)22(30)25-15-24(9-4-2-5-10-24)29-11-6-3-7-12-29/h16,18H,2-15H2,1H3,(H,25,30)(H,26,27,28)
• InChIKey: OWEQVSSTHRXGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(oxolan-3-yl)amino]-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-(oxolan-3-ylamino)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4-(tetrahydro-3-furanylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.601145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47047487
• LogD (pH = 7.4): 2.1377246
• Log P: 3.5739114
• 摩尔折射率: 129.9977 cm^3
• 极化性: 49.310646 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.66
• LOG S: -4.99
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6